2-(dimethylamino)-2-(4-methylphenyl)-N-[2-(1-oxo-1,2-dihydrophthalazin-2-yl)ethyl]acetamide

• ChemBase编号: 724603
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(=O)n(ncc2c1cccc2)CCNC(=O)C(c1ccc(cc1)C)N(C)C
• Canonical SMILES: CN(C(c1ccc(cc1)C)C(=O)NCCn1ncc2c(c1=O)cccc2)C
• InChI: InChI=1S/C21H24N4O2/c1-15-8-10-16(11-9-15)19(24(2)3)20(26)22-12-13-25-21(27)18-7-5-4-6-17(18)14-23-25/h4-11,14,19H,12-13H2,1-3H3,(H,22,26)
• InChIKey: DQYCOFFDKCTEPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(4-methylphenyl)-N-[2-(1-oxo-1,2-dihydrophthalazin-2-yl)ethyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(4-methylphenyl)-N-[2-(1-oxophthalazin-2-yl)ethyl]acetamide
• 别名: 2-(dimethylamino)-2-(4-methylphenyl)-N-[2-(1-oxo-2(1H)-phthalazinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.15015
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.70102936
• LogD (pH = 7.4): 2.285599
• Log P: 2.576777
• 摩尔折射率: 107.2959 cm^3
• 极化性: 40.12489 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.7
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6